6-methoxy-N-[(1-methylsulfanylcyclopropyl)methyl]-1,3-benzothiazol-2-amine

C13H16N2OS2 — CID 114117297

IUPAC6-methoxy-N-[(1-methylsulfanylcyclopropyl)methyl]-1,3-benzothiazol-2-amine
SMILESCOc1ccc2nc(NCC3(SC)CC3)sc2c1
InChIInChI=1S/C13H16N2OS2/c1-16-9-3-4-10-11(7-9)18-12(15-10)14-8-13(17-2)5-6-13/h3-4,7H,5-6,8H2,1-2H3,(H,14,15)
InChIKeyYISIEWLKSOTTRW-UHFFFAOYSA-N
MW280.42 g/mol
LogP3.61
Rot. Bonds5

About 6-methoxy-N-[(1-methylsulfanylcyclopropyl)methyl]-1,3-benzothiazol-2-amine

6-methoxy-N-[(1-methylsulfanylcyclopropyl)methyl]-1,3-benzothiazol-2-amine (PubChem CID 114117297) has the molecular formula C13H16N2OS2 and a molecular weight of 280.42 g/mol. Its IUPAC name is 6-methoxy-N-[(1-methylsulfanylcyclopropyl)methyl]-1,3-benzothiazol-2-amine.

Molecular Properties

Compound Name6-methoxy-N-[(1-methylsulfanylcyclopropyl)methyl]-1,3-benzothiazol-2-amine
PubChem CID114117297
Molecular FormulaC13H16N2OS2
Molecular Weight280.42 g/mol
Exact Mass280.07
IUPAC Name6-methoxy-N-[(1-methylsulfanylcyclopropyl)methyl]-1,3-benzothiazol-2-amine
SMILESCOc1ccc2nc(NCC3(SC)CC3)sc2c1
InChIInChI=1S/C13H16N2OS2/c1-16-9-3-4-10-11(7-9)18-12(15-10)14-8-13(17-2)5-6-13/h3-4,7H,5-6,8H2,1-2H3,(H,14,15)
InChIKeyYISIEWLKSOTTRW-UHFFFAOYSA-N
XLogP3.61
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.42
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6-methoxy-N-[(1-methylcyclopentyl)methyl]-1,3-benzothiazol-2-amine
CID 79519042
N-(2-cyclopentylethyl)-6-methoxy-1,3-benzothiazol-2-amine
CID 79519168
methyl 3-[(6-methoxy-1,3-benzothiazol-2-yl)amino]propanoate
CID 79518052
N-cyclopropyl-6-methoxy-1,3-benzothiazol-2-amine
CID 78908963
6-methoxy-N-(3-methylsulfonylpropyl)-1,3-benzothiazol-2-amine
CID 79518809
6-methoxy-N-propan-2-yl-1,3-benzothiazol-2-amine
CID 78908950
2-bromo-N-(6-methoxy-1,3-benzothiazol-2-yl)-2-methylpropanamide
CID 17244835
N-(6-methoxy-1,3-benzothiazol-2-yl)cyclopropanecarboxamide
CID 863482
N-(6-methoxy-1,3-benzothiazol-2-yl)-N'-methyl-N'-propan-2-ylpropane-1,3-diamine
CID 106049325
N-tert-butyl-2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]acetamide
CID 115356996
N-(6-methoxy-1,3-benzothiazol-2-yl)-N'-methyl-N'-propan-2-ylbutane-1,4-diamine
CID 79512590
6-methoxy-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3-benzothiazol-2-amine
CID 79518208

Frequently Asked Questions

What is the IUPAC name of 6-methoxy-N-[(1-methylsulfanylcyclopropyl)methyl]-1,3-benzothiazol-2-amine?
The IUPAC name of 6-methoxy-N-[(1-methylsulfanylcyclopropyl)methyl]-1,3-benzothiazol-2-amine (CID 114117297) is 6-methoxy-N-[(1-methylsulfanylcyclopropyl)methyl]-1,3-benzothiazol-2-amine.
What is the SMILES notation for 6-methoxy-N-[(1-methylsulfanylcyclopropyl)methyl]-1,3-benzothiazol-2-amine?
The canonical SMILES for 6-methoxy-N-[(1-methylsulfanylcyclopropyl)methyl]-1,3-benzothiazol-2-amine is COc1ccc2nc(NCC3(SC)CC3)sc2c1.
What is the InChIKey of 6-methoxy-N-[(1-methylsulfanylcyclopropyl)methyl]-1,3-benzothiazol-2-amine?
The InChIKey is YISIEWLKSOTTRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2OS2/c1-16-9-3-4-10-11(7-9)18-12(15-10)14-8-13(17-2)5-6-13/h3-4,7H,5-6,8H2,1-2H3,(H,14,15).
What are the key properties of 6-methoxy-N-[(1-methylsulfanylcyclopropyl)methyl]-1,3-benzothiazol-2-amine?
6-methoxy-N-[(1-methylsulfanylcyclopropyl)methyl]-1,3-benzothiazol-2-amine has a molecular weight of 280.42 g/mol, XLogP of 3.61, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-N-[(1-methylsulfanylcyclopropyl)methyl]-1,3-benzothiazol-2-amine is sourced from PubChem (CID 114117297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).